Heterogeneous Conditional Molecular Generation on 10K Polymers
100ValidityGraph GA
Evaluation results
| Method | Links | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Graph GA2026.05 | 100 | — | 85.52 | 85.69 | 7.9635 | 1.2773 | 1.4989 | 1.3846 | 1.3869 | |
| MARS2026.05 | 100 | — | 86.17 | 88.99 | 7.9519 | 1.3798 | 1.6541 | 1.4233 | 1.4857 | |
| JTVAE-BO2026.05 | 100 | — | 78.59 | 75.2 | 11.7901 | 1.2574 | 1.4103 | 1.29 | 1.3192 | |
| FREED2026.05 | 100 | — | 83.08 | 21.23 | 15.8095 | 0.5687 | 1.3398 | 0.9175 | 0.942 | |
| LSTM-HC2026.05 | 99.76 | — | 86.41 | 93.25 | 5.235 | 1.1667 | 1.3761 | 1.2062 | 1.2497 | |
| CoMoleRL=false2026.05 | 96.88 | 95.46 | 88.6 | 96.86 | 5.1352 | 0.2874 | 0.4713 | 0.3772 | 0.3786 | |
| CoMoleRL=true2026.05 | 94.31 | 94.14 | 89.02 | 85.27 | 9.3369 | 0.2392 | 0.4129 | 0.2813 | 0.3111 | |
| DiGressversion=v22026.05 | 75.21 | 50.2 | 90.55 | 50.43 | 15.371 | 0.8137 | 1.2511 | 0.7603 | 0.9417 | |
| MOOD2026.05 | 74.17 | 68.35 | 82.46 | 20.32 | 18.2511 | 1.6882 | 2.3201 | 1.7129 | 1.9071 | |
| DiGress2026.05 | 69.7 | 48.34 | 91.12 | 49.08 | 13.2764 | 0.8473 | 1.26 | 0.752 | 0.9531 | |
| Graph DiT2026.05 | 68.68 | 67.2 | 87.91 | 89.65 | 5.4507 | 0.6075 | 0.5192 | 0.6739 | 0.6002 | |
| DeFoG2026.05 | 65.04 | 54.52 | 89.86 | 80.33 | 6.0314 | 0.6714 | 0.9164 | 0.7453 | 0.7777 | |
| GDPO2026.05 | 65.04 | 75.98 | 89.02 | 81.18 | 8.1592 | 0.5244 | 0.7081 | 0.5762 | 0.6029 | |
| GDSS2026.05 | 62.4 | 62.2 | 92.08 | 3.68 | 18.8047 | 1.2254 | 2.8129 | 1.8973 | 1.9785 |